MMsINC Database Search


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MMsINC code: MMs01274679

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[nH+]1c(cc(cc1N)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H16N2/c1-13-7-9-14(10-8-13)16-11-17(20-18(19)12-16)15-5-3-2-4-6-15/h2-12H,1H3,(H2,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2086 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -5.42997	SlogP: 3.72532	Reactive groups: 0

Topological Properties
Globularity: 0.054382	Sterimol/B1: 3.05549	Sterimol/B2: 3.23075	Sterimol/B3: 3.47479
Sterimol/B4: 7.05078	Sterimol/L: 15.934

Surface and Volume Properties
Accessible surface: 536.22	Positive charged surface: 327.252	Negative charged surface: 202.482	Volume: 277
Hydrophobic surface: 445.379	Hydrophilic surface: 90.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01274680
ENAMINE-ZINC02649921